Tìm theo
Brodimoprim-4,6-Dicarboxylate
Thuốc Gốc
Small Molecule
CTHH: C20H24BrN4O6
PTK: 496.332
Brodimoprim-4,6-dicarboxylate is a solid. This compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof. This medication is known to target the protein dihydrofolate reductase.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H24BrN4O6
Phân tử khối
496.332
Monoisotopic mass
495.087922167
InChI
InChI=1S/C20H25BrN4O6/c1-30-14-8-11(7-13-10-24-20(23)25-18(13)22)9-15(17(14)21)31-6-2-3-12(19(28)29)4-5-16(26)27/h8-10,12H,2-7H2,1H3,(H,26,27)(H,28,29)(H4,22,23,24,25)/p-1/t12-/m0/s1
InChI Key
InChIKey=SZAVCZNFKJSWRN-LBPRGKRZSA-M
IUPAC Name
2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium
Traditional IUPAC Name
2,4-diamino-5-[(4-bromo-3-{[(4S)-4,6-dicarboxylatohexyl]oxy}-5-methoxyphenyl)methyl]pyrimidin-1-ium
SMILES
COC1=CC(CC2=C[NH+]=C(N)N=C2N)=CC(OCCC[C@@H](CCC([O-])=O)C([O-])=O)=C1Br
Độ hòa tan
8.03e-03 g/l
logP
0.82
logS
-4.8
pKa (strongest acidic)
3.05
pKa (Strongest Basic)
7.16
PSA
177.79 Å2
Refractivity
140.09 m3·mol-1
Polarizability
45.66 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
9
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02809
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5287754
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46507558
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